(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210659
• Molecular Formular: C29H35N3O5
• Molecular Mass: 505.6053
• Monoisotopic Mass: 505.25767124
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCCO)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C29H35N3O5/c1-4-37-26-19(12-10-14-23(26)36-3)21-17-32-24(34)18-31(15-8-5-9-16-33)28(35)29(32,2)27-25(21)20-11-6-7-13-22(20)30-27/h6-7,10-14,21,30,33H,4-5,8-9,15-18H2,1-3H3/t21?,29-/m0/s1
• InChIKey: DXSUJUXEXCFXSJ-TXMUIZFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164266569
• PubChem CID: 16403419

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5366638
• LogD (pH = 7.4): 2.5366638
• Log P: 2.5366638
• Molar Refractivity: 141.3901 cm^3
• Polarizability: 55.669 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds